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All sources NASA NTRS DOE OSTI

DOE OSTI2017

A non-singular theory of dislocations in anisotropic crystals

Here we develop a non-singular theory of three-dimensional dislocation loops in a particular version of Mindlin's anisotropic gradient elasticity with up to six length scale parameters. The theory is systematically developed as a generalization of the classical anisotropic theory in the framework of linearized incompatible elasticity. The non-singular version of all key equations of anisotropic dislocation theory are derived as line integrals, including the Burgers displacement equation with isolated solid angle, the Peach-Koehler stress equation, the Mura-Willis equation for the elastic distortion, and the Peach-Koehler force. The expression for the interaction energy between two dislocation loops as a double line integral is obtained directly, without the use of a stress function. It is shown that all the elastic fields are non-singular, and that they converge to their classical counterparts a few characteristic lengths away from the dislocation core. In practice, the non-singular fields can be obtained from the classical ones by replacing the classical (singular) anisotropic Green's tensor with the non-singular anisotropic Green's tensor derived by Lazar and Po (2015b). The elastic solution is valid for arbitrary anisotropic media. In addition to the classical anisotropic elastic constants, the non-singular Green's tensor depends on a second order symmetric tensor of length scale parameters modeling a weak non-locality, whose structure depends on the specific class of crystal symmetry. The anisotropic Helmholtz operator defined by such tensor admits a Green's function which is used as the spreading function for the Burgers vector density. As a consequence, the Burgers vector density spreads differently in different crystal structures. Two methods are proposed to determine the tensor of length scale parameters, based on independent atomistic calculations of classical and gradient elastic constants. The anisotropic non-singular theory is shown to be in good agreement with molecular statics without fitting parameters, and unlike its singular counterpart, the sign of stress components does not show reversal as the core is approached. Compared to the isotropic solution, the difference in the energy density per unit length between edge and screw dislocations is more pronounced.

42 ENGINEERING↗

DOE OSTI2023

Single monkey-saddle singularity of a Fermi surface and its instabilities

Fermi surfaces can undergo sharp transitions under smooth changes of parameters. Such transitions can have a topological character, as is the case when a higher-order singularity, one that requires cubic or higher-order terms to describe the electronic dispersion near the singularity, develops at the transition. When time-reversal and inversion symmetries are present, odd singularities can only appear in pairs within the Brillouin zone. In this case, the combination of the enhanced density of states that accompanies these singularities and the nesting between the pairs of singularities leads to interaction-driven instabilities. Here, we present examples of single n = 3 (monkey-saddle) singularities when time-reversal and inversion symmetries are broken. We then turn to the question of what instabilities are possible when the singularities are isolated. For spinful electrons, we find that the inclusion of repulsive interactions destroys any isolated monkey-saddle singularity present in the noninteracting spectrum by developing Stoner or Lifshitz instabilities. In contrast, for spinless electrons and at the mean-field level, we show that an isolated monkey-saddle singularity can be stabilized in the presence of short-range repulsive interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Enhancing reproducibility in scientific computing: Metrics and registry for Singularity containers

Here we present Singularity Hub, a framework to build and deploy Singularity containers for mobility of compute, and the singularity-python software with novel metrics for assessing reproducibility of such containers. Singularity containers make it possible for scientists and developers to package reproducible software, and Singularity Hub adds automation to this workflow by building, capturing metadata for, visualizing, and serving containers programmatically. Our novel metrics, based on custom filters of content hashes of container contents, allow for comparison of an entire container, including operating system, custom software, and metadata. First we will review Singularity Hub’s primary use cases and how the infrastructure has been designed to support modern, common workflows. Next, we conduct three analyses to demonstrate build consistency, reproducibility metric and performance and interpretability, and potential for discovery. This is the first effort to demonstrate a rigorous assessment of measurable similarity between containers and operating systems. We provide these capabilities within Singularity Hub, as well as the source software singularity-python that provides the underlying functionality. Singularity Hub is available at https://singularity-hub.org, and we are excited to provide it as an openly available platform for building, and deploying scientific containers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Variational Integration for Ideal Magnetohydrodynamics and Formation of Current Singularities

Coronal heating has been a long-standing conundrum in solar physics. Parker's conjecture that spontaneous current singularities lead to nanoflares that heat the corona has been controversial. In ideal magnetohydrodynamics (MHD), can genuine current singularities emerge from a smooth 3D line-tied magnetic field? To numerically resolve this issue, the schemes employed must preserve magnetic topology exactly to avoid artificial reconnection in the presence of (nearly) singular current densities. Structure-preserving numerical methods are favorable for mitigating numerical dissipation, and variational integration is a powerful machinery for deriving them. However, successful applications of variational integration to ideal MHD have been scarce. In this thesis, we develop variational integrators for ideal MHD in Lagrangian labeling by discretizing Newcomb's Lagrangian on a moving mesh using discretized exterior calculus. With the built-in frozen-in equation, the schemes are free of artificial reconnection, hence optimal for studying current singularity formation. Using this method, we first study a fundamental prototype problem in 2D, the Hahm-Kulsrud-Taylor (HKT) problem. It considers the effect of boundary perturbations on a 2D plasma magnetized by a sheared field, and its linear solution is singular. We find that with increasing resolution, the nonlinear solution converges to one with a current singularity. The same signature of current singularity is also identified in other 2D cases with more complex magnetic topologies, such as the coalescence instability of magnetic islands. We then extend the HKT problem to 3D line-tied geometry, which models the solar corona by anchoring the field lines in the boundaries. The effect of such geometry is crucial in the controversy over Parker's conjecture. The linear solution, which is singular in 2D, is found to be smooth. However, with finite amplitude, it can become pathological above a critical system length. The nonlinear solution turns out smooth for short systems. Nonetheless, the scaling of peak current density vs. system length suggests that the nonlinear solution may become singular at a finite length. With the results in hand, we cannot confirm or rule out this possibility conclusively, since we cannot obtain solutions with system lengths near the extrapolated critical value.

solar corona↗

NASA NTRS1989

On the dynamic singularities in the control of free-floating space manipulators

It is shown that free-floating space manipulator systems have configurations which are dynamically singular. At a dynamically singular position, the manipulator is unable to move its end effector in some direction. This problem appears in any free-floating space manipulator system that permits the vehicle to move in response to manipulator motion without correction from the vehicle's attitude control system. Dynamic singularities are functions of the dynamic properties of the system; their existence and locations cannot be predicted solely from the kinematic structure of the manipulator, unlike the singularities for fixed base manipulators. It is also shown that the location of these dynamic singularities in the workplace is dependent upon the path taken by the manipulator in reaching them. Dynamic singularities must be considered in the control, planning and design of free-floating space manipulator systems. A method for calculating these dynamic singularities is presented, and it is shown that the system parameters can be selected to reduce the effect of dynamic singularities on a system's performance.

Papadopoulos, E.↗

DOE OSTI2019

Extended virtual element method for the Laplace problem with singularities and discontinuities

In this paper, we propose the extended virtual element method (X-VEM) to treat singularities and crack discontinuities that arise in the Laplace problem. The virtual element method (VEM) is a stabilized Galerkin formulation on arbitrary polytopal meshes, wherein the basis functions are implicit (virtual)—they are not known explicitly nor do they need to be computed within the problem domain. In this work, suitable projection operators are used to decompose the bilinear form on each element into two parts: a consistent term that reproduces the first-order polynomial space and a correction term that ensures stability. A similar approach is pursued in the X-VEM with a few notable extensions. To capture singularities and discontinuities in the discrete space, we augment the standard virtual element space with an additional contribution that consists of the product of virtual nodal basis (partition-of-unity) functions with enrichment functions. For discontinuities, basis functions are discontinuous across the crack and for singularities a weakly singular enrichment function that satisfies the Laplace equation is chosen. For the Laplace problem with a singularity, we devise an extended projector that maps functions that lie in the extended virtual element space onto linear polynomials and the enrichment function, whereas for the discontinuous problem, the consistent element stiffness matrix has a block-structure that is readily computed. An adaptive homogeneous numerical integration method is used to accurately and efficiently (no element-partitioning is required) compute integrals with integrands that are weakly singular. Once the element projection matrix is computed, the same steps as in the standard VEM are followed to compute the element stabilization matrix. Numerical experiments are performed on quadrilateral and polygonal (convex and nonconvex elements) meshes for the problem of an $\textit{L}$-shaped domain with a corner singularity and the problem of a cracked membrane under mode III loading, and results are presented that affirm the sound accuracy and demonstrate the optimal rates of convergence in the $\textit{L}^2$ norm and energy of the proposed method.

42 ENGINEERING↗

NASA NTRS1983

The mechanics of delamination in fiber-reinforced composite materials. Part 1: Stress singularities and solution structure

The fundamental mechanics of delamination in fiber composite laminates is studied. Mathematical formulation of the problem is based on laminate anisotropic elasticity theory and interlaminar fracture mechanics concepts. Stress singularities and complete solution structures associated with general composite delaminations are determined. For a fully open delamination with traction-free surfaces, oscillatory stress singularities always appear, leading to physically inadmissible field solutions. A refined model is introduced by considering a partially closed delamination with crack surfaces in finite-length contact. Stress singularities associated with a partially closed delamination having frictional crack-surface contact are determined, and are found to be diferent from the inverse square-root one of the frictionless-contact case. In the case of a delamination with very small area of crack closure, a simplified model having a square-root stress singularity is employed by taking the limit of the partially closed delamination. The possible presence of logarithmic-type stress singularity is examined; no logarithmic singularity of any kind is found in the composite delamination problem. Numerical examples of dominant stress singularities are shown for delaminations having crack-tip closure with different frictional coefficients between general (1) and (2) graphite-epoxy composites.

Wang, S. S.↗

NASA NTRS1983

The mechanics of delamination in fiber-reinforced composite materials. I - Stress singularities and solution structure

The fundamental mechanics of delamination in fiber composite laminates is studied. Mathematical formulation of the problem is based on laminate anisotropic elasticity theory and interlaminar fracture mechanics concepts. Stress singularities and complete solution structures associated with general composite delaminations are determined. For a fully open delamination with traction-free surfaces, oscillatory stress singularities always appear, leading to physically inadmissible field solutions. A refined model is introduced by considering a partially closed delamination with crack surfaces in finite-length contact. Stress singularities associated with a partially closed delamination having frictional crack-surface contact are determined, and are found to be different from the inverse square-root one of the frictionless-contact case. In the case of a delamination with very small area of crack closure, a simplified model having a square-root stress singularity is employed by taking the limit of the partially closed delamination. The possible presence of logarithmic-type stress singularity is examined; no logarithmic singularity of any kind is found in the composite delamination problem. Numerical examples of dominant stress singularities are shown for delaminations having crack-tip closure with different frictional coefficients between general (1) and (2) graphite-epoxy composites. Previously announced in STAR as N84-13221

Wang, S. S.↗

NASA NTRS1983

Elasticity solutions for a class of composite laminate problems with stress singularities

A study on the fundamental mechanics of fiber-reinforced composite laminates with stress singularities is presented. Based on the theory of anisotropic elasticity and Lekhnitskii's complex-variable stress potentials, a system of coupled governing partial differential equations are established. An eigenfunction expansion method is introduced to determine the orders of stress singularities in composite laminates with various geometric configurations and material systems. Complete elasticity solutions are obtained for this class of singular composite laminate mechanics problems. Homogeneous solutions in eigenfunction series and particular solutions in polynomials are presented for several cases of interest. Three examples are given to illustrate the method of approach and the basic nature of the singular laminate elasticity solutions. The first problem is the well-known laminate free-edge stress problem, which has a rather weak stress singularity. The second problem is the important composite delamination problem, which has a strong crack-tip stress singularity. The third problem is the commonly encountered bonded composite joints, which has a complex solution structure with moderate orders of stress singularities.

Wang, S. S.↗

NASA NTRS1988

Three-dimensional singular points in aerodynamics

When three-dimensional separation occurs on a body immersed in a flow governed by the incompressible Navier-Stokes equations, the geometrical surfaces formed by the three vector fields (velocity, vorticity and the skin-friction) and a scalar field (pressure) become interrelated through topological maps containing their respective singular points and extremal points. A mathematically consistent description of these singular points becomes inevitable when we want to study the geometry of the separation. A separated stream surface requires, for example, the existence of a saddle-type singular point on the skin-friction surface. This singular point is actually, in the proper language of mathematics, a saddle of index two. The index is a measure of the dimension of the outset (set leaving the singular point). Hence, when a saddle of index two is specified, a two dimensional surface that becomes separated from the osculating plane of the saddle is implied. The three-dimensional singular point is interpreted mathematically and the most common aerodynamical singular points are discussed through this perspective.

Unal, Aynur↗

NASA NTRS1989

Treatment of singularities in cracked bodies

Three-dimensional finite-element analyses of middle-crack tension (M-T) and bend specimens subjected to mode I loadings were performed to study the stress singularity along the crack front. The specimen was modeled using 20-node isoparametric elements. The displacements and stresses from the analysis were used to estimate the power of singularities using a log-log regression analysis along the crack front. The analyses showed that finite-sized cracked bodies have two singular stress fields of the form rho = C sub o (theta, z) r to the -1/2 power + D sub o (theta, phi) R to the lambda rho power. The first term is the cylindrical singularity with the power -1/2 and is dominant over the middle 96 pct (for Poisson's ratio = 0.3) of the crack front and becomes nearly zero at the free surface. The second singularity is a vertex singularity with the vertex point located at the intersection of the crack front and the free surface. The second term is dominant at the free surface and becomes nearly zero away from the the boundary layer. The thickness of the boundary layer depends on Poisson's ratio of the material and is independent of the specimen type. The thickness of the boundary layer varied from 0 pct to about 5 pct of the total specimen thickness as Poisson's ratio varied from 0.0 to 0.45. Because there are two singular stress fields near the free surface, the strain energy release rate (G) is an appropriate parameter to measure the severity of the crack.

Shivakumar, K. N.↗

NASA NTRS1990

Treatment of singularities in cracked bodies

Three-dimensional finite-element analyses of middle-crack tension (M-T) and bend specimens subjected to mode I loadings were performed to study the stress singularity along the crack front. The specimen was modeled using 20-node isoparametric elements. The displacements and stresses from the analysis were used to estimate the power of singularities using a log-log regression analysis along the crack front. The analyses showed that finite-sized cracked bodies have two singular stress fields of the form rho = C sub o (theta, z) r to the -1/2 power + D sub o (theta, phi) R to the lambda rho power. The first term is the cylindrical singularity with the power -1/2 and is dominant over the middle 96 pct (for Poisson's ratio = 0.3) of the crack front and becomes nearly zero at the free surface. The second singularity is a vertex singularity with the vertex point located at the intersection of the crack front and the free surface. The second term is dominant at the free surface and becomes nearly zero away from the boundary layer. The thickness of the boundary layer depends on Poisson's ratio of the material and is independent of the specimen type. The thickness of the boundary layer varied from 0 pct to about 5 pct of the total specimen thickness as Poisson's ratio varied from 0.0 to 0.45. Because there are two singular stress fields near the free surface, the strain energy release rate (G) is an appropriate parameter to measure the severity of the crack.

Shivakumar, K. N.↗

NASA NTRS1992

Singularities in the classical Rayleigh-Taylor flow: Formation and subsequent motion

The creation and subsequent motion of singularities of solution to classical Rayleigh-Taylor flow (two dimensional inviscid, incompressible fluid over a vacuum) are discussed. For a specific set of initial conditions, we give analytical evidence to suggest the instantaneous formation of one or more singularities at specific points in the unphysical plane, whose locations depend sensitively on small changes in initial conditions in the physical domain. One-half power singularities are created in accordance with an earlier conjecture; however, depending on initial conditions, other forms of singularities are also possible. For a specific initial condition, we follow a numerical procedure in the unphysical plane to compute the motion of a one-half singularity. This computation confirms our previous conjecture that the approach of a one-half singularity towards the physical domain corresponds to the development of a spike at the physical interface. Under some assumptions that appear to be consistent with numerical calculations, we present analytical evidence to suggest that a singularity of the one-half type cannot impinge the physical domain in finite time.

Tanveer, S.↗

NASA NTRS1993

Singularities in the classical Rayleigh-Taylor flow - Formation and subsequent motion

Tanveer, S.↗

DOE OSTI2022

Linking the singularities of cosmological correlators

Much of the structure of cosmological correlators is controlled by their singularities, which in turn are fixed in terms of flat-space scattering amplitudes. An important challenge is to interpolate between the singular limits to determine the full correlators at arbitrary kinematics. This is particularly relevant because the singularities of correlators are not directly observable, but can only be accessed by analytic continuation. In this paper, we study rational correlators — including those of gauge fields, gravitons, and the inflaton — whose only singularities at tree level are poles and whose behavior away from these poles is strongly constrained by unitarity and locality. We describe how unitarity translates into a set of cutting rules that consistent correlators must satisfy, and explain how this can be used to bootstrap correlators given information about their singularities. We also derive recursion relations that allow the iterative construction of more complicated correlators from simpler building blocks. In flat space, all energy singularities are simple poles, so that the combination of unitarity constraints and recursion relations provides an efficient way to bootstrap the full correlators. In many cases, these flat-space correlators can then be transformed into their more complex de Sitter counterparts. As an example of this procedure, we derive the correlator associated to graviton Compton scattering in de Sitter space, though the methods are much more widely applicable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Direct geometric probe of singularities in band structure

A quantum system’s energy landscape may have points where multiple energy surfaces are degenerate and that exhibit singular geometry of the wave function manifold, with major consequences for the system’s properties. Ultracold atoms in optical lattices have been used to indirectly characterize such points in the band structure. Here we measured the non-Abelian transformation produced by transport directly through the singularities. We accelerated atoms along a quasi-momentum trajectory that enters, turns, and then exits the singularities at linear and quadratic band-touching points of a honeycomb lattice. Measurements after transport identified the topological winding numbers of these singularities to be 1 and 2, respectively. Our work introduces a distinct method for probing singularities that enables the study of non-Dirac singularities in ultracold-atom quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1975

Finite element techniques applied to cracks interacting with selected singularities

The finite-element method for computing the extensional stress-intensity factor for cracks approaching selected singularities of varied geometry is described. Stress-intensity factors are generated using both displacement and J-integral techniques, and numerical results are compared to those obtained experimentally in a photoelastic investigation. The selected singularities considered are a colinear crack, a circular penetration, and a notched circular penetration. Results indicate that singularities greatly influence the crack-tip stress-intensity factor as the crack approaches the singularity. In addition, the degree of influence can be regulated by varying the overall geometry of the singularity. Local changes in singularity geometry have little effect on the stress-intensity factor for the cases investigated.

Conway, J. C.↗

NASA NTRS1991

Singularities in water waves and Rayleigh-Taylor instability

Singularities in inviscid two-dimensional finite-amplitude water waves and inviscid Rayleigh-Taylor instability are discussed. For the deep water gravity waves of permanent form, through a combination of analytical and numerical methods, results describing the precise form, number, and location of singularities in the unphysical domain as the wave height is increased are presented. It is shown how the information on the singularity in the unphysical region has the same form as for deep water waves. However, associated with such a singularity is a series of image singularities at increasing distances from the physical plane with possibly different behavior. Furthermore, for the Rayleigh-Taylor problem of motion of fluid over a vacuum and for the unsteady water wave problem, integro-differential equations valid in the unphysical region are derived, and how these equations can give information on the nature of singularities for arbitrary initial conditions is shown.

Tanveer, S.↗